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IFLAB-ZINC05155028

 MMsINC code: MMs02076789
Type: Neutral
Formula: C13H13FN2OS
SMILES:   S(Cc1cc(F)ccc1)C=1NC(=O)C=C(N=1)CC
InChI:   InChI=1/C13H13FN2OS/c1-2-11-7-12(17)16-13(15-11)18-8-9-4-3-5-10(14)6-9/h3-7H,2,8H2,1H3,(H,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.13355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.324 g/mol  logS: -4.28525  SlogP: 3.105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820762  Sterimol/B1: 2.45156  Sterimol/B2: 3.39511  Sterimol/B3: 3.95678
  Sterimol/B4: 7.19101  Sterimol/L: 14.3493 
 
 Surface and Volume Properties
  Accessible surface: 496.658  Positive charged surface: 270.406  Negative charged surface: 226.253  Volume: 241.25
  Hydrophobic surface: 340.485  Hydrophilic surface: 156.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.